2-nitro-1-N-phenylbenzene-1,4-diamine

C12H11N3O2 — CID 5464602

IUPAC2-nitro-1-N-phenylbenzene-1,4-diamine
SMILESNc1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11N3O2/c13-9-6-7-11(12(8-9)15(16)17)14-10-4-2-1-3-5-10/h1-8,14H,13H2
InChIKeyWHJNKCNHEVCICH-UHFFFAOYSA-N
MW229.24 g/mol
LogP2.92
Rot. Bonds3

About 2-nitro-1-N-phenylbenzene-1,4-diamine

2-nitro-1-N-phenylbenzene-1,4-diamine (PubChem CID 5464602) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 2-nitro-1-N-phenylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-nitro-1-N-phenylbenzene-1,4-diamine
PubChem CID5464602
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name2-nitro-1-N-phenylbenzene-1,4-diamine
SMILESNc1ccc(Nc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11N3O2/c13-9-6-7-11(12(8-9)15(16)17)14-10-4-2-1-3-5-10/h1-8,14H,13H2
InChIKeyWHJNKCNHEVCICH-UHFFFAOYSA-N
XLogP2.92
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-nitro-1-N-phenylbenzene-1,4-diamine?
The IUPAC name of 2-nitro-1-N-phenylbenzene-1,4-diamine (CID 5464602) is 2-nitro-1-N-phenylbenzene-1,4-diamine.
What is the SMILES notation for 2-nitro-1-N-phenylbenzene-1,4-diamine?
The canonical SMILES for 2-nitro-1-N-phenylbenzene-1,4-diamine is Nc1ccc(Nc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-nitro-1-N-phenylbenzene-1,4-diamine?
The InChIKey is WHJNKCNHEVCICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c13-9-6-7-11(12(8-9)15(16)17)14-10-4-2-1-3-5-10/h1-8,14H,13H2.
What are the key properties of 2-nitro-1-N-phenylbenzene-1,4-diamine?
2-nitro-1-N-phenylbenzene-1,4-diamine has a molecular weight of 229.24 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1-N-phenylbenzene-1,4-diamine is sourced from PubChem (CID 5464602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).